Information card for entry 7226925

Structure parameters

• Chemical name: Mp-p1b-Hb7 1,4-diiodotetrafluorobenzene, ([1,2,3]Triazolo[1,5-a]quinoline)2
• Formula: C26 H14 F4 I2 N6
• Calculated formula: C26 H14 F4 I2 N6
• SMILES: Ic1c(F)c(c(I)c(c1F)F)F.c1c2n(c3ccccc3cc2)nn1.c1c2ccc3ccccc3n2nn1
• Title of publication: Impact and importance of electrostatic potential calculations for predicting structural patterns of hydrogen and halogen bonding
• Authors of publication: Perera, M. D.; Desper, J.; Sinha, A. S.; Aakeröy, C. B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 44
• Pages of publication: 8631
• a: 6.6906 ± 0.0014 Å
• b: 9.568 ± 0.002 Å
• c: 10.618 ± 0.002 Å
• α: 64.954 ± 0.006°
• β: 79.728 ± 0.005°
• γ: 87.328 ± 0.005°
• Cell volume: 605.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0188
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No